Hmdb loader

Showing metabocard for Tragopogonsaponin Q (HMDB0037939)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:12:19 UTC
Update Date2022-03-07 02:55:34 UTC
HMDB IDHMDB0037939
Secondary Accession Numbers
  • HMDB37939
Metabolite Identification
Common NameTragopogonsaponin Q
DescriptionTragopogonsaponin Q belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Tragopogonsaponin Q.
Structure
Data?1563863112
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037939 (Tragopogonsaponin Q)


  Mrv0541 05061310062D          

 76 84  0  0  0  0            999 V2000
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   -2.8985    1.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4149    4.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149    3.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574    2.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0037939 (Tragopogonsaponin Q)

HMDB0037939
     RDKit          3D
Tragopogonsaponin Q
158166  0  0  0  0  0  0  0  0999 V2000
   -5.7735    3.3569   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2725    3.5509   -0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9981    4.4800   -2.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8237    4.2781    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8686    3.3529    1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028    2.1555    1.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500    2.7913    1.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7283    8.1966   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0037939 (Tragopogonsaponin Q)


  Mrv0541 05061310062D          

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 73 76  1  0  0  0  0
 74 75  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037939

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC(=O)\C=C\C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C56H82O20/c1-51(2)20-21-56(30(22-51)29-13-14-35-53(5)18-17-36(60)52(3,4)34(53)16-19-54(35,6)55(29,7)23-37(56)61)50(69)76-49-46(45(31(59)26-70-49)75-48-44(68)42(66)40(64)33(25-58)73-48)74-38(62)15-10-27-8-11-28(12-9-27)71-47-43(67)41(65)39(63)32(24-57)72-47/h8-13,15,30-37,39-49,57-61,63-68H,14,16-26H2,1-7H3/b15-10+

> <INCHI_KEY>
FHXCKSCAVVICTO-XNTDXEJSSA-N

> <FORMULA>
C56H82O20

> <MOLECULAR_WEIGHT>
1075.2383

> <EXACT_MASS>
1074.539945064

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
115.38550804042423

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}oxan-2-yl 5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.417710872333334

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.390868695062043

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.88819764690479

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0581825435055716

> <JCHEM_POLAR_SURFACE_AREA>
321.28

> <JCHEM_REFRACTIVITY>
267.71500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}oxan-2-yl 5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0037939 (Tragopogonsaponin Q)

HMDB0037939
     RDKit          3D
Tragopogonsaponin Q
158166  0  0  0  0  0  0  0  0999 V2000
   -5.7735    3.3569   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2725    3.5509   -0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9981    4.4800   -2.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8237    4.2781    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8686    3.3529    1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028    2.1555    1.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500    2.7913    1.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    4.0192    1.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524    2.1250    1.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8640    2.7681    1.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344    2.3878    2.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460    3.4892    2.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2548    4.0017    1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738    3.1609    1.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726    4.0354    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    5.0220    0.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921    5.8527   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778    7.1525   -0.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2278    7.9735   -1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283    8.1966   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0806    9.0368   -2.5669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7653    7.5729   -2.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901    8.7407   -3.6902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822    6.8110   -2.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690    7.7579   -2.9096 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768    5.8938   -1.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7534    6.3514   -0.9290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892    2.7281    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    1.7188    0.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957    0.6948   -0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395    0.6228   -1.7207 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513   -0.3197   -0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   -0.3150    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8757   -1.2770    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0020   -2.3629   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981   -3.2300   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0708   -3.0103    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1382   -3.8199    0.6121 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4897   -4.9999   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7669   -5.9406    0.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9379   -5.6074    1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9708   -6.4742    2.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8510   -6.2165    3.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0973   -6.0391    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031   -5.4904    1.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8041   -5.7402   -0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9674   -5.2457   -1.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7148   -4.7303   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3256   -4.8387   -2.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531   -1.9011    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8822   -1.0697    1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279    1.3052    2.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0658    1.8785    3.4200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995   -0.1148    2.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4093   -0.3697    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167    0.2681    1.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6858    0.1928   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711   -0.4120   -1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1728   -1.7549   -1.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2209   -2.0070   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0573   -3.2054   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6339   -2.9352   -2.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3222   -4.5132   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3447   -5.4632   -1.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3855   -5.6882   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4115   -6.5351   -0.8883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0382   -4.5014    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2979   -4.2025   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5506   -4.9769    1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1552   -3.2809    0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6742   -3.0664    1.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3025   -2.5957    1.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5656   -1.8837    0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428   -2.4173    0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859    1.5345   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4731    2.3374   -1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2968    4.1794   -1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0724    2.3804   -1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0915    3.4033    0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733    4.3925   -2.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423    5.5092   -1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7665    4.3249   -2.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019    4.6546    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5183    5.1237    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4692    3.9298    2.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8661    3.0123    1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417    3.8654    1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594    4.2559    3.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085    3.2659    3.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7285    4.9920    1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6326    2.7318    2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1809    4.0976   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925    5.6362   -1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728    8.9884   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2935    7.2688   -1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737    8.7736   -0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9359    9.4922   -2.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570    6.9325   -3.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218    9.3596   -3.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754    6.2400   -3.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783    7.7383   -3.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114    4.9040   -2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628    6.7792   -1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504    2.6114   -0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8895   -1.1170   -1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7344    0.5042    0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2649   -2.5851   -1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1808   -4.0944   -1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6546   -5.3741   -0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9646   -4.5252    1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8753   -6.2702    3.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9093   -7.5391    2.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0257   -5.5661    4.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1578   -7.1591    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2007   -5.3579    2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5655   -6.6960   -1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7684   -4.5060   -1.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0874   -3.6984   -0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5891   -5.5055   -2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7345   -1.7427    2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8064   -0.2230    1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954    1.2808    3.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6257    2.6193    3.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928   -0.4512    3.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734   -0.7219    2.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5905   -0.4120    1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7475    0.6105    2.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9315    1.0685    0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380   -0.0044   -2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7299   -1.6376   -2.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4546   -2.5566   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9392   -1.1371   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6113   -3.3576   -2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7495   -1.8313   -2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8667   -3.2711   -2.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0844   -4.9936    0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5029   -4.4268   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8026   -6.4244   -1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6679   -5.1392   -2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8902   -6.2757    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7758   -7.0940   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4556   -3.1128   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3614   -4.8038   -1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2380   -4.5115   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8060   -4.1427    2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4876   -5.5304    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8685   -5.7267    1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8229   -2.4186    0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3919   -2.4155    2.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7782   -4.0389    2.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6756   -3.4728    2.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3223   -1.9577    2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8669   -2.6995    1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0466   -3.3130    0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045   -1.6963    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182    1.2191   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0598    1.7066   -1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755    2.6391   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
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 76158  1  0
M  END
Download

PDB for HMDB0037939 (Tragopogonsaponin Q)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -8.026   1.557   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.643   0.787   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.411   1.557   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.411   3.094   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.411   4.632   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.641   7.709   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.641   6.172   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.027   5.402   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.254   6.172   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.643   5.402   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.643   3.864   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.026   3.094   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.026   4.632   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.025   7.709   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.025   6.172   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.258   5.402   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.258   3.864   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.641   3.094   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.027   3.864   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.027   2.324   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.025   3.094   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.025   4.632   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.360   5.402   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.258   2.324   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -9.412   3.864   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.642   3.094   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.642   1.557   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -12.030   0.787   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -10.182  -0.602   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.412   0.787   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.642  -0.602   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.025   9.865   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.258   8.482   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.487   9.865   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.695   6.172   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.695   7.709   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.027   8.482   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.357   7.709   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.357   6.172   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.027   5.402   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.028   3.862   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       6.691   5.402   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.691   8.482   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.031   6.172   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.031   7.709   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.366   8.482   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.698   7.709   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.698   6.172   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.366   5.402   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.366  10.022   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.031  10.792   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.366   3.864   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      12.030   5.402   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      12.030   8.482   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       5.366  -6.148   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       5.367  -7.688   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       4.034  -8.458   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.700  -7.689   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       2.699  -6.149   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.032  -5.378   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.034  -9.998   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       5.368 -10.768   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       1.366  -8.460   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       1.365  -5.380   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       4.032  -3.838   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       5.362   3.092   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       5.363   1.552   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       6.695   3.863   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       6.697   0.783   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       6.697  -0.757   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       8.032  -1.527   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       8.032  -3.067   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       6.699  -3.837   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       5.365  -3.068   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       5.364  -1.528   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0       6.700  -5.377   0.000  0.00  0.00           O+0
CONECT    1    2   12   30                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11   19                                             
CONECT    5    4                                                            
CONECT    6    7   33                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    4   10   12                                                  
CONECT   12    1   11   13   25                                             
CONECT   13   12                                                            
CONECT   14   15   33                                                       
CONECT   15   14   16                                                       
CONECT   16    7   15   17   22                                             
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19    4    8   18   20                                             
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22   16   21   23                                                  
CONECT   23   22   35                                                       
CONECT   24   17                                                            
CONECT   25   12   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30    1   27   29   31                                             
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33    6   14   32   34                                             
CONECT   34   33                                                            
CONECT   35   23   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40   42                                                  
CONECT   40   35   39   41                                                  
CONECT   41   40   66                                                       
CONECT   42   39   44                                                       
CONECT   43   38                                                            
CONECT   44   42   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   50                                                  
CONECT   47   46   48   54                                                  
CONECT   48   47   49   53                                                  
CONECT   49   44   48   52                                                  
CONECT   50   46   51                                                       
CONECT   51   50                                                            
CONECT   52   49                                                            
CONECT   53   48                                                            
CONECT   54   47                                                            
CONECT   55   56   60   76                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   61                                                  
CONECT   58   57   59   63                                                  
CONECT   59   58   60   64                                                  
CONECT   60   55   59   65                                                  
CONECT   61   57   62                                                       
CONECT   62   61                                                            
CONECT   63   58                                                            
CONECT   64   59                                                            
CONECT   65   60                                                            
CONECT   66   41   67   68                                                  
CONECT   67   66   69                                                       
CONECT   68   66                                                            
CONECT   69   67   70                                                       
CONECT   70   69   71   75                                                  
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74   76                                                  
CONECT   74   73   75                                                       
CONECT   75   70   74                                                       
CONECT   76   55   73                                                       
MASTER        0    0    0    0    0    0    0    0   76    0  168    0
END
Download

3D PDB for HMDB0037939 (Tragopogonsaponin Q)

COMPND    HMDB0037939
HETATM    1  C1  UNL     1      -5.774   3.357  -0.892  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.273   3.551  -0.921  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.998   4.480  -2.131  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.824   4.278   0.312  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.869   3.353   1.466  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.903   2.155   1.323  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.550   2.791   1.458  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.439   4.019   1.765  1.00  0.00           O  
HETATM    9  O2  UNL     1      -0.352   2.125   1.266  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.864   2.768   1.379  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.734   2.388   2.364  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.546   3.489   2.623  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.255   4.002   1.426  1.00  0.00           C  
HETATM   14  O4  UNL     1       4.374   3.161   1.222  1.00  0.00           O  
HETATM   15  C11 UNL     1       2.473   4.035   0.141  1.00  0.00           C  
HETATM   16  O5  UNL     1       1.504   5.022   0.092  1.00  0.00           O  
HETATM   17  C12 UNL     1       1.592   5.853  -1.015  1.00  0.00           C  
HETATM   18  O6  UNL     1       1.778   7.153  -0.542  1.00  0.00           O  
HETATM   19  C13 UNL     1       2.228   7.973  -1.552  1.00  0.00           C  
HETATM   20  C14 UNL     1       3.728   8.197  -1.493  1.00  0.00           C  
HETATM   21  O7  UNL     1       4.081   9.037  -2.567  1.00  0.00           O  
HETATM   22  C15 UNL     1       1.765   7.573  -2.913  1.00  0.00           C  
HETATM   23  O8  UNL     1       1.690   8.741  -3.690  1.00  0.00           O  
HETATM   24  C16 UNL     1       0.482   6.811  -2.956  1.00  0.00           C  
HETATM   25  O9  UNL     1      -0.569   7.758  -2.910  1.00  0.00           O  
HETATM   26  C17 UNL     1       0.277   5.894  -1.778  1.00  0.00           C  
HETATM   27  O10 UNL     1      -0.753   6.351  -0.929  1.00  0.00           O  
HETATM   28  C18 UNL     1       1.689   2.728   0.084  1.00  0.00           C  
HETATM   29  O11 UNL     1       2.682   1.719   0.104  1.00  0.00           O  
HETATM   30  C19 UNL     1       2.796   0.695  -0.801  1.00  0.00           C  
HETATM   31  O12 UNL     1       1.940   0.623  -1.721  1.00  0.00           O  
HETATM   32  C20 UNL     1       3.851  -0.320  -0.772  1.00  0.00           C  
HETATM   33  C21 UNL     1       4.804  -0.315   0.144  1.00  0.00           C  
HETATM   34  C22 UNL     1       5.876  -1.277   0.236  1.00  0.00           C  
HETATM   35  C23 UNL     1       6.002  -2.363  -0.576  1.00  0.00           C  
HETATM   36  C24 UNL     1       7.098  -3.230  -0.459  1.00  0.00           C  
HETATM   37  C25 UNL     1       8.071  -3.010   0.471  1.00  0.00           C  
HETATM   38  O13 UNL     1       9.138  -3.820   0.612  1.00  0.00           O  
HETATM   39  C26 UNL     1       9.490  -5.000  -0.036  1.00  0.00           C  
HETATM   40  O14 UNL     1       9.767  -5.941   0.958  1.00  0.00           O  
HETATM   41  C27 UNL     1      10.938  -5.607   1.645  1.00  0.00           C  
HETATM   42  C28 UNL     1      10.971  -6.474   2.897  1.00  0.00           C  
HETATM   43  O15 UNL     1       9.851  -6.217   3.695  1.00  0.00           O  
HETATM   44  C29 UNL     1      12.097  -6.039   0.781  1.00  0.00           C  
HETATM   45  O16 UNL     1      13.303  -5.490   1.229  1.00  0.00           O  
HETATM   46  C30 UNL     1      11.804  -5.740  -0.641  1.00  0.00           C  
HETATM   47  O17 UNL     1      12.967  -5.246  -1.250  1.00  0.00           O  
HETATM   48  C31 UNL     1      10.715  -4.730  -0.882  1.00  0.00           C  
HETATM   49  O18 UNL     1      10.326  -4.839  -2.215  1.00  0.00           O  
HETATM   50  C32 UNL     1       7.953  -1.901   1.311  1.00  0.00           C  
HETATM   51  C33 UNL     1       6.882  -1.070   1.185  1.00  0.00           C  
HETATM   52  C34 UNL     1      -3.128   1.305   2.519  1.00  0.00           C  
HETATM   53  O19 UNL     1      -4.066   1.878   3.420  1.00  0.00           O  
HETATM   54  C35 UNL     1      -3.499  -0.115   2.321  1.00  0.00           C  
HETATM   55  C36 UNL     1      -4.409  -0.370   1.137  1.00  0.00           C  
HETATM   56  C37 UNL     1      -5.717   0.268   1.433  1.00  0.00           C  
HETATM   57  C38 UNL     1      -3.686   0.193  -0.043  1.00  0.00           C  
HETATM   58  C39 UNL     1      -3.571  -0.412  -1.221  1.00  0.00           C  
HETATM   59  C40 UNL     1      -4.173  -1.755  -1.494  1.00  0.00           C  
HETATM   60  C41 UNL     1      -5.221  -2.007  -0.430  1.00  0.00           C  
HETATM   61  C42 UNL     1      -6.057  -3.205  -0.693  1.00  0.00           C  
HETATM   62  C43 UNL     1      -6.634  -2.935  -2.096  1.00  0.00           C  
HETATM   63  C44 UNL     1      -5.322  -4.513  -0.816  1.00  0.00           C  
HETATM   64  C45 UNL     1      -6.345  -5.463  -1.462  1.00  0.00           C  
HETATM   65  C46 UNL     1      -7.386  -5.688  -0.434  1.00  0.00           C  
HETATM   66  O20 UNL     1      -8.411  -6.535  -0.888  1.00  0.00           O  
HETATM   67  C47 UNL     1      -8.038  -4.501   0.169  1.00  0.00           C  
HETATM   68  C48 UNL     1      -9.298  -4.202  -0.641  1.00  0.00           C  
HETATM   69  C49 UNL     1      -8.551  -4.977   1.542  1.00  0.00           C  
HETATM   70  C50 UNL     1      -7.155  -3.281   0.331  1.00  0.00           C  
HETATM   71  C51 UNL     1      -6.674  -3.066   1.732  1.00  0.00           C  
HETATM   72  C52 UNL     1      -5.302  -2.596   1.958  1.00  0.00           C  
HETATM   73  C53 UNL     1      -4.566  -1.884   0.897  1.00  0.00           C  
HETATM   74  C54 UNL     1      -3.143  -2.417   0.843  1.00  0.00           C  
HETATM   75  C55 UNL     1      -2.986   1.534  -0.003  1.00  0.00           C  
HETATM   76  C56 UNL     1      -3.473   2.337  -1.141  1.00  0.00           C  
HETATM   77  H1  UNL     1      -6.297   4.179  -1.444  1.00  0.00           H  
HETATM   78  H2  UNL     1      -6.072   2.380  -1.291  1.00  0.00           H  
HETATM   79  H3  UNL     1      -6.091   3.403   0.167  1.00  0.00           H  
HETATM   80  H4  UNL     1      -2.973   4.393  -2.493  1.00  0.00           H  
HETATM   81  H5  UNL     1      -4.142   5.509  -1.740  1.00  0.00           H  
HETATM   82  H6  UNL     1      -4.766   4.325  -2.904  1.00  0.00           H  
HETATM   83  H7  UNL     1      -2.802   4.655   0.106  1.00  0.00           H  
HETATM   84  H8  UNL     1      -4.518   5.124   0.554  1.00  0.00           H  
HETATM   85  H9  UNL     1      -3.469   3.930   2.355  1.00  0.00           H  
HETATM   86  H10 UNL     1      -4.866   3.012   1.730  1.00  0.00           H  
HETATM   87  H11 UNL     1       0.642   3.865   1.603  1.00  0.00           H  
HETATM   88  H12 UNL     1       1.859   4.256   3.071  1.00  0.00           H  
HETATM   89  H13 UNL     1       3.309   3.266   3.399  1.00  0.00           H  
HETATM   90  H14 UNL     1       3.729   4.992   1.645  1.00  0.00           H  
HETATM   91  H15 UNL     1       4.633   2.732   2.084  1.00  0.00           H  
HETATM   92  H16 UNL     1       3.181   4.098  -0.718  1.00  0.00           H  
HETATM   93  H17 UNL     1       2.393   5.636  -1.714  1.00  0.00           H  
HETATM   94  H18 UNL     1       1.773   8.988  -1.345  1.00  0.00           H  
HETATM   95  H19 UNL     1       4.293   7.269  -1.552  1.00  0.00           H  
HETATM   96  H20 UNL     1       3.974   8.774  -0.584  1.00  0.00           H  
HETATM   97  H21 UNL     1       4.936   9.492  -2.435  1.00  0.00           H  
HETATM   98  H22 UNL     1       2.557   6.932  -3.369  1.00  0.00           H  
HETATM   99  H23 UNL     1       1.022   9.360  -3.286  1.00  0.00           H  
HETATM  100  H24 UNL     1       0.375   6.240  -3.912  1.00  0.00           H  
HETATM  101  H25 UNL     1      -1.078   7.738  -3.760  1.00  0.00           H  
HETATM  102  H26 UNL     1      -0.011   4.904  -2.146  1.00  0.00           H  
HETATM  103  H27 UNL     1      -1.463   6.779  -1.429  1.00  0.00           H  
HETATM  104  H28 UNL     1       1.050   2.611  -0.783  1.00  0.00           H  
HETATM  105  H29 UNL     1       3.889  -1.117  -1.506  1.00  0.00           H  
HETATM  106  H30 UNL     1       4.734   0.504   0.881  1.00  0.00           H  
HETATM  107  H31 UNL     1       5.265  -2.585  -1.331  1.00  0.00           H  
HETATM  108  H32 UNL     1       7.181  -4.094  -1.119  1.00  0.00           H  
HETATM  109  H33 UNL     1       8.655  -5.374  -0.647  1.00  0.00           H  
HETATM  110  H34 UNL     1      10.965  -4.525   1.895  1.00  0.00           H  
HETATM  111  H35 UNL     1      11.875  -6.270   3.519  1.00  0.00           H  
HETATM  112  H36 UNL     1      10.909  -7.539   2.600  1.00  0.00           H  
HETATM  113  H37 UNL     1      10.026  -5.566   4.396  1.00  0.00           H  
HETATM  114  H38 UNL     1      12.158  -7.159   0.905  1.00  0.00           H  
HETATM  115  H39 UNL     1      13.201  -5.358   2.218  1.00  0.00           H  
HETATM  116  H40 UNL     1      11.565  -6.696  -1.186  1.00  0.00           H  
HETATM  117  H41 UNL     1      12.768  -4.506  -1.897  1.00  0.00           H  
HETATM  118  H42 UNL     1      11.087  -3.698  -0.733  1.00  0.00           H  
HETATM  119  H43 UNL     1       9.589  -5.505  -2.327  1.00  0.00           H  
HETATM  120  H44 UNL     1       8.734  -1.743   2.043  1.00  0.00           H  
HETATM  121  H45 UNL     1       6.806  -0.223   1.839  1.00  0.00           H  
HETATM  122  H46 UNL     1      -2.195   1.281   3.176  1.00  0.00           H  
HETATM  123  H47 UNL     1      -3.626   2.619   3.900  1.00  0.00           H  
HETATM  124  H48 UNL     1      -3.993  -0.451   3.283  1.00  0.00           H  
HETATM  125  H49 UNL     1      -2.573  -0.722   2.281  1.00  0.00           H  
HETATM  126  H50 UNL     1      -6.590  -0.412   1.341  1.00  0.00           H  
HETATM  127  H51 UNL     1      -5.748   0.611   2.487  1.00  0.00           H  
HETATM  128  H52 UNL     1      -5.932   1.068   0.708  1.00  0.00           H  
HETATM  129  H53 UNL     1      -3.038  -0.004  -2.065  1.00  0.00           H  
HETATM  130  H54 UNL     1      -4.730  -1.638  -2.471  1.00  0.00           H  
HETATM  131  H55 UNL     1      -3.455  -2.557  -1.637  1.00  0.00           H  
HETATM  132  H56 UNL     1      -5.939  -1.137  -0.591  1.00  0.00           H  
HETATM  133  H57 UNL     1      -7.611  -3.358  -2.262  1.00  0.00           H  
HETATM  134  H58 UNL     1      -6.749  -1.831  -2.276  1.00  0.00           H  
HETATM  135  H59 UNL     1      -5.867  -3.271  -2.844  1.00  0.00           H  
HETATM  136  H60 UNL     1      -5.084  -4.994   0.141  1.00  0.00           H  
HETATM  137  H61 UNL     1      -4.503  -4.427  -1.523  1.00  0.00           H  
HETATM  138  H62 UNL     1      -5.803  -6.424  -1.602  1.00  0.00           H  
HETATM  139  H63 UNL     1      -6.668  -5.139  -2.444  1.00  0.00           H  
HETATM  140  H64 UNL     1      -6.890  -6.276   0.396  1.00  0.00           H  
HETATM  141  H65 UNL     1      -8.776  -7.094  -0.153  1.00  0.00           H  
HETATM  142  H66 UNL     1      -9.456  -3.113  -0.790  1.00  0.00           H  
HETATM  143  H67 UNL     1      -9.361  -4.804  -1.568  1.00  0.00           H  
HETATM  144  H68 UNL     1     -10.238  -4.512  -0.087  1.00  0.00           H  
HETATM  145  H69 UNL     1      -8.806  -4.143   2.188  1.00  0.00           H  
HETATM  146  H70 UNL     1      -9.488  -5.530   1.327  1.00  0.00           H  
HETATM  147  H71 UNL     1      -7.868  -5.727   1.974  1.00  0.00           H  
HETATM  148  H72 UNL     1      -7.823  -2.419   0.090  1.00  0.00           H  
HETATM  149  H73 UNL     1      -7.392  -2.416   2.323  1.00  0.00           H  
HETATM  150  H74 UNL     1      -6.778  -4.039   2.315  1.00  0.00           H  
HETATM  151  H75 UNL     1      -4.676  -3.473   2.324  1.00  0.00           H  
HETATM  152  H76 UNL     1      -5.322  -1.958   2.900  1.00  0.00           H  
HETATM  153  H77 UNL     1      -2.867  -2.699   1.902  1.00  0.00           H  
HETATM  154  H78 UNL     1      -3.047  -3.313   0.203  1.00  0.00           H  
HETATM  155  H79 UNL     1      -2.404  -1.696   0.507  1.00  0.00           H  
HETATM  156  H80 UNL     1      -1.918   1.219  -0.264  1.00  0.00           H  
HETATM  157  H81 UNL     1      -4.060   1.707  -1.867  1.00  0.00           H  
HETATM  158  H82 UNL     1      -2.576   2.639  -1.774  1.00  0.00           H  
CONECT    1    2   77   78   79
CONECT    2    3    4   76
CONECT    3   80   81   82
CONECT    4    5   83   84
CONECT    5    6   85   86
CONECT    6    7   52   75
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   28   87
CONECT   11   12
CONECT   12   13   88   89
CONECT   13   14   15   90
CONECT   14   91
CONECT   15   16   28   92
CONECT   16   17
CONECT   17   18   26   93
CONECT   18   19
CONECT   19   20   22   94
CONECT   20   21   95   96
CONECT   21   97
CONECT   22   23   24   98
CONECT   23   99
CONECT   24   25   26  100
CONECT   25  101
CONECT   26   27  102
CONECT   27  103
CONECT   28   29  104
CONECT   29   30
CONECT   30   31   31   32
CONECT   32   33   33  105
CONECT   33   34  106
CONECT   34   35   35   51
CONECT   35   36  107
CONECT   36   37   37  108
CONECT   37   38   50
CONECT   38   39
CONECT   39   40   48  109
CONECT   40   41
CONECT   41   42   44  110
CONECT   42   43  111  112
CONECT   43  113
CONECT   44   45   46  114
CONECT   45  115
CONECT   46   47   48  116
CONECT   47  117
CONECT   48   49  118
CONECT   49  119
CONECT   50   51   51  120
CONECT   51  121
CONECT   52   53   54  122
CONECT   53  123
CONECT   54   55  124  125
CONECT   55   56   57   73
CONECT   56  126  127  128
CONECT   57   58   58   75
CONECT   58   59  129
CONECT   59   60  130  131
CONECT   60   61   73  132
CONECT   61   62   63   70
CONECT   62  133  134  135
CONECT   63   64  136  137
CONECT   64   65  138  139
CONECT   65   66   67  140
CONECT   66  141
CONECT   67   68   69   70
CONECT   68  142  143  144
CONECT   69  145  146  147
CONECT   70   71  148
CONECT   71   72  149  150
CONECT   72   73  151  152
CONECT   73   74
CONECT   74  153  154  155
CONECT   75   76  156
CONECT   76  157  158
END
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SMILES for HMDB0037939 (Tragopogonsaponin Q)

CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC(=O)\C=C\C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1
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INCHI for HMDB0037939 (Tragopogonsaponin Q)

InChI=1S/C56H82O20/c1-51(2)20-21-56(30(22-51)29-13-14-35-53(5)18-17-36(60)52(3,4)34(53)16-19-54(35,6)55(29,7)23-37(56)61)50(69)76-49-46(45(31(59)26-70-49)75-48-44(68)42(66)40(64)33(25-58)73-48)74-38(62)15-10-27-8-11-28(12-9-27)71-47-43(67)41(65)39(63)32(24-57)72-47/h8-13,15,30-37,39-49,57-61,63-68H,14,16-26H2,1-7H3/b15-10+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5-Hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}oxan-2-yl 5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acidHMDB
Chemical FormulaC56H82O20
Average Molecular Weight1075.2383
Monoisotopic Molecular Weight1074.539945064
IUPAC Name5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}oxan-2-yl 5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
Traditional Name5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}oxan-2-yl 5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
CAS Registry NumberNot Available
SMILES
CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC(=O)\C=C\C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1
InChI Identifier
InChI=1S/C56H82O20/c1-51(2)20-21-56(30(22-51)29-13-14-35-53(5)18-17-36(60)52(3,4)34(53)16-19-54(35,6)55(29,7)23-37(56)61)50(69)76-49-46(45(31(59)26-70-49)75-48-44(68)42(66)40(64)33(25-58)73-48)74-38(62)15-10-27-8-11-28(12-9-27)71-47-43(67)41(65)39(63)32(24-57)72-47/h8-13,15,30-37,39-49,57-61,63-68H,14,16-26H2,1-7H3/b15-10+
InChI KeyFHXCKSCAVVICTO-XNTDXEJSSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Phenolic glycoside
  • Cinnamic acid or derivatives
  • Cinnamic acid ester
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Phenoxy compound
  • Phenol ether
  • Styrene
  • Beta-hydroxy acid
  • Fatty acid ester
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Hydroxy acid
  • Oxane
  • Benzenoid
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Polyol
  • Carboxylic acid derivative
  • Acetal
  • Oxacycle
  • Primary alcohol
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.073 g/LALOGPS
logP2.96ALOGPS
logP2.42ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)11.89ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area321.28 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity267.72 m³·mol⁻¹ChemAxon
Polarizability115.39 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-353.42330932474
DeepCCS[M+Na]+327.44430932474
AllCCS[M+H]+327.232859911
AllCCS[M+H-H2O]+327.532859911
AllCCS[M+NH4]+326.832859911
AllCCS[M+Na]+326.732859911
AllCCS[M-H]-238.232859911
AllCCS[M+Na-2H]-244.432859911
AllCCS[M+HCOO]-251.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.6.54 minutes32390414
Predicted by Siyang on May 30, 202217.3641 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.39 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid153.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid4139.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid158.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid253.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid205.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid251.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid604.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid804.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)526.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1258.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid799.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2122.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid503.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid563.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate287.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA266.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water9.3 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin Q 10V, Positive-QTOFsplash10-0a4j-4000900141-d6c133e30ea412d69a392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin Q 20V, Positive-QTOFsplash10-052b-1200900461-4359a4332d8f5f88ef4d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin Q 40V, Positive-QTOFsplash10-052b-1400901730-c9a2bf153968434ae20f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin Q 10V, Negative-QTOFsplash10-0kml-6002901333-62927f21f4cedfae28cc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin Q 20V, Negative-QTOFsplash10-0kkc-2214900232-b146f9910ae59792eade2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin Q 40V, Negative-QTOFsplash10-01t9-3915501300-12fc7d45cd61328bd20f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin Q 10V, Negative-QTOFsplash10-00di-9201603000-0abd568256e3c626fc052021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin Q 20V, Negative-QTOFsplash10-0601-9411200203-5431772b6bf0e969ef432021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin Q 40V, Negative-QTOFsplash10-08fs-5900811302-b38b62058d98a7d21de42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin Q 10V, Positive-QTOFsplash10-052b-9601100020-56b4b052b7122cb7dc0f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin Q 20V, Positive-QTOFsplash10-0002-3921200022-6a53fc244140141ce7332021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tragopogonsaponin Q 40V, Positive-QTOFsplash10-0kdi-3420000009-4ee3fc034d5e9e80352c2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017108
KNApSAcK IDC00057859
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14827948
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.